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CHEMBRIDGE-ZINC00376301

MMsINC code: MMs00611239

Type: Neutral
Formula: C18H29NO4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCCC(C)C
InChI:   InChI=1/C18H29NO4/c1-6-21-15-11-14(18(20)19-10-9-13(4)5)12-16(22-7-2)17(15)23-8-3/h11-13H,6-10H2,1-5H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.433 g/mol  logS: -4.2232  SlogP: 3.6586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328775  Sterimol/B1: 2.45728  Sterimol/B2: 2.55665  Sterimol/B3: 3.80494
  Sterimol/B4: 10.9641  Sterimol/L: 17.6652 
 
 Surface and Volume Properties
  Accessible surface: 663.778  Positive charged surface: 494.351  Negative charged surface: 169.427  Volume: 340.25
  Hydrophobic surface: 501.445  Hydrophilic surface: 162.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.